Dear Prof. Gavin Abo
Yes,I have tried it and I had to increase the value of ecut and efcut
(ecut=efcut=.7), then I got zero and negative values for the chemical
potential. But when I tried to represent the seebeck coefficient as a function
of the chemical potential, I had a discontinuous curve
As I mentioned previously, ecut seems to be the big window, but the
smaller efcut window was put in front of it.
0.34517+efcut = 0.34517+(0.15) = 0.49517 => That is about the 0.50167
that you mention in case.trace
In fermiintegrals.F90, there is:
! similar to eferm+ecut+egap/TWO in bandana
Dear Prof. Gavin Abo;
I'm so grateful to you for answering me.
But related to the first question, I almost have checked the chemical potential
coloumn in the trace file for all the examples in test directory of the
BoltzTrap and I didn't find zero value nor negative values like what is shown
I'm NOT an expert on BoltzTraP, but I try to answer your questions below.
I just started to use the Boltztrap program. I have read a lot of papers using
this program but I still have some questions related with the input and output
files.
Firstly: In most of the published articles they
Dear Wien2k useres,
I just started to use the Boltztrap program. I have read a lot of papers using
this program but I still have some questions related with the input and output
files.
Firstly: In most of the published articles they represent the seebeck
coefficient as a function of the
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